A1BCA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C11 | N10 | sing | 1.47Å | 1.17Å | |
| N10 | C09 | sing | 1.48Å | 1.26Å | |
| N10 | C18 | sing | 1.49Å | 1.60Å | |
| C09 | C08 | sing | 1.54Å | 1.55Å | |
| C18 | C07 | sing | 1.54Å | 1.31Å | |
| N01 | C07 | sing | 1.46Å | 1.44Å | |
| N01 | C02 | sing | 1.35Å | 1.46Å | |
| C08 | C07 | sing | 1.53Å | 1.48Å | |
| C07 | C05 | sing | 1.50Å | 1.49Å | |
| O03 | C02 | doub | 1.22Å | 1.15Å | |
| C02 | N04 | sing | 1.34Å | 1.47Å | |
| C05 | N04 | sing | 1.35Å | 1.44Å | |
| C05 | O06 | doub | 1.21Å | 1.17Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C09 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H14 | sing | 0.97Å | 1.00Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | H2 | 120.0° | 120.0° |
| C15 | C14 | H10 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C13 | C14 | H10 | 119.9° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H2 | 120.0° | 120.0° |
| C15 | C16 | H11 | 120.0° | 120.0° |
| C13 | C12 | C17 | 119.6° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.0° |
| C12 | C13 | H1 | 120.0° | 120.0° |
| C16 | C17 | C12 | 120.4° | 120.0° |
| C16 | C17 | H3 | 119.8° | 120.0° |
| C17 | C16 | H11 | 120.0° | 120.0° |
| C17 | C12 | C11 | 119.6° | 120.0° |
| C12 | C17 | H3 | 119.8° | 120.0° |
| C12 | C11 | N10 | 111.6° | 109.4° |
| C12 | C11 | H8 | 108.9° | 109.5° |
| C12 | C11 | H9 | 108.9° | 109.5° |
| C11 | N10 | C09 | 110.7° | 111.0° |
| C11 | N10 | C18 | 109.6° | 111.0° |
| N10 | C11 | H8 | 108.9° | 109.5° |
| N10 | C11 | H9 | 108.9° | 109.5° |
| C09 | N10 | C18 | 104.4° | 106.0° |
| N10 | C09 | C08 | 105.0° | 107.1° |
| N10 | C09 | H6 | 110.6° | 109.9° |
| N10 | C09 | H7 | 110.6° | 110.1° |
| N10 | C18 | C07 | 107.4° | 103.2° |
| N10 | C18 | H12 | 110.0° | 110.7° |
| N10 | C18 | H13 | 110.0° | 110.8° |
| C09 | C08 | C07 | 104.9° | 104.8° |
| C09 | C08 | H4 | 110.6° | 110.4° |
| C09 | C08 | H5 | 110.6° | 110.5° |
| C08 | C09 | H6 | 110.6° | 109.9° |
| C08 | C09 | H7 | 110.6° | 109.9° |
| C18 | C07 | N01 | 108.6° | 111.9° |
| C18 | C07 | C08 | 106.2° | 104.4° |
| C18 | C07 | C05 | 119.3° | 111.7° |
| C07 | C18 | H12 | 110.0° | 110.7° |
| C07 | C18 | H13 | 110.0° | 110.7° |
| C07 | N01 | C02 | 108.0° | 106.0° |
| N01 | C07 | C08 | 110.8° | 112.1° |
| N01 | C07 | C05 | 108.0° | 105.0° |
| C07 | N01 | H14 | 126.0° | 127.0° |
| N01 | C02 | O03 | 126.0° | 123.8° |
| N01 | C02 | N04 | 108.1° | 112.4° |
| C02 | N01 | H14 | 126.0° | 127.0° |
| C08 | C07 | C05 | 103.8° | 111.9° |
| C07 | C08 | H4 | 110.6° | 110.4° |
| C07 | C08 | H5 | 110.6° | 110.3° |
| C07 | C05 | N04 | 107.9° | 105.1° |
| C07 | C05 | O06 | 126.2° | 127.5° |
| O03 | C02 | N04 | 125.9° | 123.8° |
| C02 | N04 | C05 | 108.0° | 111.5° |
| C02 | N04 | H15 | 126.0° | 124.3° |
| N04 | C05 | O06 | 125.9° | 127.5° |
| C05 | N04 | H15 | 126.0° | 124.2° |
| H4 | C08 | H5 | 109.5° | 110.3° |
| H6 | C09 | H7 | 109.5° | 109.9° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C14 | C15 | C16 | H2 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C13 | H1 | 179.5° | 179.8° |
| C14 | C15 | C16 | H11 | 179.9° | 179.7° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C17 | 0.6° | 0.4° |
| C14 | C13 | C12 | C11 | 179.9° | 179.7° |
| C13 | C14 | C15 | H2 | 179.8° | 179.8° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.3° | 0.6° |
| C15 | C16 | C17 | H3 | 179.7° | 180.0° |
| C16 | C15 | C14 | H10 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.6° |
| C13 | C12 | C17 | C11 | 179.4° | 179.9° |
| C13 | C12 | C11 | N10 | 52.4° | 90.0° |
| C13 | C12 | C17 | H3 | 179.4° | 180.0° |
| C13 | C12 | C11 | H8 | 172.7° | 150.0° |
| C13 | C12 | C11 | H9 | 68.0° | 30.0° |
| C12 | C13 | C14 | H10 | 179.5° | 180.0° |
| C16 | C17 | C12 | H3 | 180.0° | 179.4° |
| C16 | C17 | C12 | C11 | 180.0° | 179.5° |
| C17 | C16 | C15 | H2 | 179.9° | 180.0° |
| C17 | C12 | C11 | N10 | 128.2° | 90.1° |
| C17 | C12 | C13 | H1 | 179.4° | 180.0° |
| C17 | C12 | C11 | H8 | 7.9° | 29.9° |
| C17 | C12 | C11 | H9 | 111.5° | 150.0° |
| C12 | C17 | C16 | H11 | 179.7° | 179.4° |
| C12 | C11 | N10 | H8 | 120.3° | 120.0° |
| C12 | C11 | N10 | H9 | 120.3° | 120.0° |
| C12 | C11 | N10 | C09 | 71.9° | 69.9° |
| C12 | C11 | N10 | C18 | 173.5° | 172.5° |
| C11 | C12 | C13 | H1 | 0.0° | 0.1° |
| C11 | C12 | C17 | H3 | 0.0° | 0.1° |
| C12 | C11 | H8 | H9 | 119.0° | 120.0° |
| C11 | N10 | C09 | C18 | 117.9° | 120.7° |
| C11 | N10 | C09 | C08 | 151.6° | 145.6° |
| C11 | N10 | C18 | C07 | 152.0° | 158.4° |
| C11 | N10 | C09 | H6 | 89.1° | 26.2° |
| C11 | N10 | C09 | H7 | 32.3° | 95.0° |
| N10 | C11 | H8 | H9 | 119.0° | 120.0° |
| C11 | N10 | C18 | H12 | 32.3° | 83.1° |
| C11 | N10 | C18 | H13 | 88.4° | 39.9° |
| N10 | C09 | C08 | H6 | 119.3° | 119.3° |
| N10 | C09 | C08 | H7 | 119.3° | 119.6° |
| C09 | N10 | C18 | C07 | 33.3° | 37.8° |
| N10 | C09 | C08 | C07 | 26.6° | 2.0° |
| N10 | C09 | C08 | H4 | 92.6° | 120.8° |
| N10 | C09 | C08 | H5 | 145.9° | 116.9° |
| N10 | C09 | H6 | H7 | 122.1° | 121.3° |
| C09 | N10 | C11 | H8 | 48.5° | 50.1° |
| C09 | N10 | C11 | H9 | 167.8° | 170.1° |
| C09 | N10 | C18 | H12 | 86.3° | 156.2° |
| C09 | N10 | C18 | H13 | 153.0° | 80.8° |
| C18 | N10 | C09 | C08 | 33.7° | 24.9° |
| N10 | C18 | C07 | H12 | 119.7° | 118.4° |
| N10 | C18 | C07 | H13 | 119.7° | 118.6° |
| N10 | C18 | C07 | N01 | 104.7° | 85.5° |
| N10 | C18 | C07 | C08 | 14.5° | 35.9° |
| N10 | C18 | C07 | C05 | 131.1° | 157.1° |
| C18 | N10 | C09 | H6 | 153.0° | 94.5° |
| C18 | N10 | C09 | H7 | 85.5° | 144.4° |
| C18 | N10 | C11 | H8 | 66.2° | 67.5° |
| C18 | N10 | C11 | H9 | 53.2° | 52.5° |
| N10 | C18 | H12 | H13 | 121.0° | 123.2° |
| C09 | C08 | C07 | C18 | 4.4° | 20.8° |
| C09 | C08 | C07 | N01 | 122.1° | 100.5° |
| C09 | C08 | C07 | H4 | 119.3° | 118.9° |
| C09 | C08 | C07 | H5 | 119.2° | 118.9° |
| C09 | C08 | C07 | C05 | 122.2° | 141.8° |
| C09 | C08 | H4 | H5 | 122.1° | 122.4° |
| C08 | C09 | H6 | H7 | 122.1° | 121.1° |
| C18 | C07 | N01 | C08 | 116.2° | 116.8° |
| C18 | C07 | N01 | C05 | 130.7° | 121.4° |
| C18 | C07 | N01 | C02 | 130.9° | 121.4° |
| C18 | C07 | C08 | C05 | 126.6° | 121.0° |
| C18 | C07 | C05 | N04 | 124.7° | 121.5° |
| C18 | C07 | C05 | O06 | 55.6° | 58.5° |
| C18 | C07 | C08 | H4 | 114.9° | 98.1° |
| C18 | C07 | C08 | H5 | 123.7° | 139.7° |
| C07 | C18 | H12 | H13 | 120.9° | 123.0° |
| C18 | C07 | N01 | H14 | 49.1° | 58.6° |
| C07 | N01 | C02 | H14 | 180.0° | 180.0° |
| N01 | C07 | C08 | C05 | 115.7° | 117.7° |
| C07 | N01 | C02 | O03 | 180.0° | 179.7° |
| C07 | N01 | C02 | N04 | 0.1° | 0.0° |
| N01 | C07 | C05 | N04 | 0.2° | 0.0° |
| N01 | C07 | C05 | O06 | 179.9° | 180.0° |
| N01 | C07 | C08 | H4 | 2.8° | 140.6° |
| N01 | C07 | C08 | H5 | 118.7° | 18.4° |
| N01 | C07 | C18 | H12 | 135.7° | 33.0° |
| N01 | C07 | C18 | H13 | 15.0° | 155.9° |
| C02 | N01 | C07 | C08 | 112.9° | 121.8° |
| C02 | N01 | C07 | C05 | 0.2° | 0.0° |
| N01 | C02 | O03 | N04 | 179.9° | 179.7° |
| N01 | C02 | N04 | C05 | 0.0° | 0.0° |
| N01 | C02 | N04 | H15 | 180.0° | 180.0° |
| C08 | C07 | C05 | N04 | 117.5° | 121.9° |
| C08 | C07 | C05 | O06 | 62.3° | 58.1° |
| C07 | C08 | H4 | H5 | 122.1° | 122.2° |
| C07 | C08 | C09 | H6 | 145.9° | 117.4° |
| C07 | C08 | C09 | H7 | 92.7° | 121.5° |
| C08 | C07 | C18 | H12 | 105.2° | 154.4° |
| C08 | C07 | C18 | H13 | 134.2° | 82.6° |
| C08 | C07 | N01 | H14 | 67.1° | 58.3° |
| C07 | C05 | N04 | C02 | 0.1° | 0.0° |
| C07 | C05 | N04 | O06 | 179.7° | 180.0° |
| C05 | C07 | C08 | H4 | 118.5° | 22.9° |
| C05 | C07 | C08 | H5 | 3.0° | 99.3° |
| C05 | C07 | C18 | H12 | 11.4° | 84.5° |
| C05 | C07 | C18 | H13 | 109.2° | 38.5° |
| C05 | C07 | N01 | H14 | 179.8° | 180.0° |
| C07 | C05 | N04 | H15 | 179.9° | 180.0° |
| O03 | C02 | N04 | C05 | 179.9° | 179.7° |
| O03 | C02 | N01 | H14 | 0.0° | 0.3° |
| O03 | C02 | N04 | H15 | 0.0° | 0.3° |
| C02 | N04 | C05 | H15 | 180.0° | 180.0° |
| C02 | N04 | C05 | O06 | 179.8° | 180.0° |
| N04 | C02 | N01 | H14 | 179.9° | 180.0° |
| O06 | C05 | N04 | H15 | 0.2° | 0.0° |
| H1 | C13 | C14 | H10 | 0.5° | 0.3° |
| H2 | C15 | C14 | H10 | 0.2° | 0.3° |
| H2 | C15 | C16 | H11 | 0.1° | 0.0° |
| H3 | C17 | C16 | H11 | 0.3° | 0.0° |
| H4 | C08 | C09 | H6 | 26.7° | 1.5° |
| H4 | C08 | C09 | H7 | 148.1° | 119.6° |
| H5 | C08 | C09 | H6 | 94.8° | 123.8° |
| H5 | C08 | C09 | H7 | 26.6° | 2.7° |
